N'-(2-ethoxyphenyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide

• ChemBase编号: 763548
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CC(=O)Nc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(Cc1noc(n1)CC(C)C)CC
• InChI: InChI=1S/C20H28N4O4/c1-5-24(13-17-22-19(28-23-17)11-14(3)4)20(26)12-18(25)21-15-9-7-8-10-16(15)27-6-2/h7-10,14H,5-6,11-13H2,1-4H3,(H,21,25)
• InChIKey: BEZMBZNFJQNVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide
• 别名: N'-(2-ethoxyphenyl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.157415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.920319
• LogD (pH = 7.4): 2.9203117
• Log P: 2.920319
• 摩尔折射率: 107.7977 cm^3
• 极化性: 40.177063 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 10